Electronic transport coefficients from density functional theory across the plasma plane

French, Martin; Röpke, G.; Schörner, Maximilian; Bethkenhagen, Mandy; Desjarlais, M. P.; Redmer, R.

doi:10.1103/physreve.105.065204

Cited by 20 publications

(14 citation statements)

References 63 publications

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“…For

T=150

eV, even 125 electrons exceed the currently available computer capacity. This point was also discussed in a recent work, [ 36 ] where earlier calculations [ 35 ] were improved to achieve convergence.…”

Section: Virial Expansion Of the Inverse Conductivity Of H Plasmas Co...mentioning

confidence: 73%

“…The non‐consideration of the contribution of electron–electron collisions in other transport coefficients, such as thermopower and thermal conductivity has also been discussed recently. [ 35,36 ]…”

Section: Virial Expansion Of the Inverse Conductivity Of H Plasmas Co...mentioning

confidence: 99%

“…The question arises as to what extent dynamical screening, as implemented in the QLB calculations, is also described by the exchange‐correlation part of the energy density functional. We would like to mention that in the case of thermal conductivity, it has been shown that the contribution of

e-e

collisions is not taken into account in DFT‐MD simulations [ 33,35,36 ] and yields an additional term. Other approaches, such as generalized linear response theory, may be applied to take into account the effect of

e-e

collisions.…”

Section: Virial Expansion Of the Inverse Conductivity Of H Plasmas Co...mentioning

confidence: 99%

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Thermodynamic and transport properties of plasmas: Low‐density benchmarks

Röpke

2023

Contrib. Plasma Phys

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Physical properties of plasmas, such as equations of state (EoS) and transport coefficients, are expressed in terms of correlation functions, which can be calculated using various approaches (analytical theory and numerical simulations). The method of Green's functions provides benchmark values for these properties in the low‐density limit. For the EoS and electrical conductivity, expansions with respect to density (virial expansions) are considered. The comparison of analytical results with numerical simulations is used to verify theory, to prove the accuracy of simulations, and establish interpolation formulas.

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“…For

T=150

Section: Virial Expansion Of the Inverse Conductivity Of H Plasmas Co...mentioning

confidence: 73%

Section: Virial Expansion Of the Inverse Conductivity Of H Plasmas Co...mentioning

confidence: 99%

e-e

e-e

collisions.…”

Section: Virial Expansion Of the Inverse Conductivity Of H Plasmas Co...mentioning

confidence: 99%

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Thermodynamic and transport properties of plasmas: Low‐density benchmarks

Röpke

2023

Contrib. Plasma Phys

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“…For a Drude-like conductivity, σ0 and λ are strongly correlated, which can be understood by the constraints set by the fluctuation–dissipation theorem [95]. Within this wave packet formulation the electron–electron scattering is explicitly included in the dynamic formulation, not the case in the commonly used Kubo–Greenwood formulation of conductivity for DFT-MD, preventing the DFT-based technique to achieve the appropriate high-temperature limit [96].…”

Section: Test Systemsmentioning

confidence: 99%

Development of a new quantum trajectory molecular dynamics framework

Svensson¹,

Campbell²,

Graziani³

et al. 2023

Phil. Trans. R. Soc. A.

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An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalized Ewald summation is constructed for the wave packet models accounting for long-range Coulomb interactions and fermionic effects are approximated by purpose-built Pauli potentials, self-consistent with the wave packets used. We demonstrate its numerical implementation with good parallel support and close to linear scaling in particle number, used for comparisons with the more common wave packet employing isotropic states. Ground state and thermal properties are compared between the models with differences occurring primarily in the electronic subsystem. Especially, the electrical conductivity of dense hydrogen is investigated where a 15% increase in DC conductivity can be seen in our wave packet model compared with other models. This article is part of the theme issue ‘Dynamic and transient processes in warm dense matter’.

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“…For a Drude-like conductivity, σ0 and λ are strongly correlated, which can be understood by the constraints set by the fluctuation-dissipation theorem [94]. Within this wave packet formulation the electron-electron scattering is explicitly included in the dynamic formulation, not the case in the commonly used Kubo-Greenwod formulation of conductivity for DFT-MD, preventing the DFT based technique to achieve the appropriate high temperature limit [95].…”

Section: Transport Propertiesmentioning

confidence: 99%

Development of a new quantum trajectory molecular dynamics framework

Svensson¹,

Campbell²,

Graziani³

et al. 2022

Preprint

View full text Add to dashboard Cite

An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalised Ewald summation is constructed for the wave packet models accounting for long-range Coulomb interactions and fermionic effects are approximated by purpose-built Pauli potentials, self-consistent with the wave packets used. We demonstrate its numerical implementation with good parallel support and close to linear scaling in particle number, used for comparisons with the more common wave packet employing isotropic states. Ground state and thermal properties are compared between the models with differences occurring primarily in the electronic subsystem. Especially, the electrical conductivity of dense hydrogen is investigated where a 15% increase in DC conductivity can be seen in our wave packet model compared to other models.

show abstract

Electronic transport coefficients from density functional theory across the plasma plane

Cited by 20 publications

References 63 publications

Thermodynamic and transport properties of plasmas: Low‐density benchmarks

Thermodynamic and transport properties of plasmas: Low‐density benchmarks

Development of a new quantum trajectory molecular dynamics framework

Development of a new quantum trajectory molecular dynamics framework

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